Excited-state charge polarization and electronic structure of mixed-cation halide perovskites: the role of mixed inorganic-organic cations in CsFAPbI₃.

ABSTRACT: Mixed-cation perovskite materials have shown great potential for sunlight harvesting and have surpassed unmixed perovskite materials in solar cell efficiency and stability. The role of mixed monovalent cations in the enhanced optoelectronic properties and excited state response, however, are still elusive from a theoretical perspective. Herein, through time dependent density functional theory calculations of mixed cation perovskites, we report the electronic structure of Cs formamidinium (FA) mixed cationic lead iodide (Cs_0.17FA_0.87PbI₃) in comparison to the corresponding single monovalent cation hybrid perovskite. The results show that the Cs_0.17FA_0.87PbI₃ and FAPbI₃ had negligible differences in the optical band

SUBMITTER: Imani R 

PROVIDER: S-EPMC9450942 | biostudies-literature | 2022 Sep

REPOSITORIES: biostudies-literature